2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole

C29H18N6O4S — CID 67758538

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc4c(c3)OCO4)NN2c2nc3c(ccc4ccccc43)s2)c2ccccc12
InChIInChI=1S/C29H18N6O4S/c36-35(37)23-12-11-22(20-7-3-4-8-21(20)23)33-31-28(18-9-13-24-25(15-18)39-16-38-24)32-34(33)29-30-27-19-6-2-1-5-17(19)10-14-26(27)40-29/h1-15H,16H2,(H,31,32)
InChIKeyXJWDXZQGPRKGJW-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.35
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole

2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 67758538) has the molecular formula C29H18N6O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole
PubChem CID67758538
Molecular FormulaC29H18N6O4S
Molecular Weight546.57 g/mol
Exact Mass546.11
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc4c(c3)OCO4)NN2c2nc3c(ccc4ccccc43)s2)c2ccccc12
InChIInChI=1S/C29H18N6O4S/c36-35(37)23-12-11-22(20-7-3-4-8-21(20)23)33-31-28(18-9-13-24-25(15-18)39-16-38-24)32-34(33)29-30-27-19-6-2-1-5-17(19)10-14-26(27)40-29/h1-15H,16H2,(H,31,32)
InChIKeyXJWDXZQGPRKGJW-UHFFFAOYSA-N
XLogP6.35
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole (CID 67758538) is 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole is O=[N+]([O-])c1ccc(N2N=C(c3ccc4c(c3)OCO4)NN2c2nc3c(ccc4ccccc43)s2)c2ccccc12.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is XJWDXZQGPRKGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O4S/c36-35(37)23-12-11-22(20-7-3-4-8-21(20)23)33-31-28(18-9-13-24-25(15-18)39-16-38-24)32-34(33)29-30-27-19-6-2-1-5-17(19)10-14-26(27)40-29/h1-15H,16H2,(H,31,32).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole?
2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 546.57 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-(4-nitronaphthalen-1-yl)-1H-tetrazol-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 67758538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).